benzylbenzene;ethane;methyl N-[2-[2-[2-[6-[(1S)-2-(4-methylphenyl)sulfanylcyclopropyl]morpholin-2-yl]ethyl]anilino]-2-oxoethyl]carbamate

C41H51N3O4S — CID 144915298

IUPACbenzylbenzene;ethane;methyl N-[2-[2-[2-[6-[(1S)-2-(4-methylphenyl)sulfanylcyclopropyl]morpholin-2-yl]ethyl]anilino]-2-oxoethyl]carbamate
SMILESCC.COC(=O)NCC(=O)Nc1ccccc1CCC1CNCC([C@@H]2CC2Sc2ccc(C)cc2)O1.c1ccc(Cc2ccccc2)cc1
InChIInChI=1S/C26H33N3O4S.C13H12.C2H6/c1-17-7-11-20(12-8-17)34-24-13-21(24)23-15-27-14-19(33-23)10-9-18-5-3-4-6-22(18)29-25(30)16-28-26(31)32-2;1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;1-2/h3-8,11-12,19,21,23-24,27H,9-10,13-16H2,1-2H3,(H,28,31)(H,29,30);1-10H,11H2;1-2H3/t19?,21-,23?,24?;;/m0../s1
InChIKeyRKJUGSXMGYWFAX-LFYBYXSYSA-N
MW681.94 g/mol
LogP8.06
Rot. Bonds11

About benzylbenzene;ethane;methyl N-[2-[2-[2-[6-[(1S)-2-(4-methylphenyl)sulfanylcyclopropyl]morpholin-2-yl]ethyl]anilino]-2-oxoethyl]carbamate

benzylbenzene;ethane;methyl N-[2-[2-[2-[6-[(1S)-2-(4-methylphenyl)sulfanylcyclopropyl]morpholin-2-yl]ethyl]anilino]-2-oxoethyl]carbamate (PubChem CID 144915298) has the molecular formula C41H51N3O4S and a molecular weight of 681.94 g/mol. Its IUPAC name is benzylbenzene;ethane;methyl N-[2-[2-[2-[6-[(1S)-2-(4-methylphenyl)sulfanylcyclopropyl]morpholin-2-yl]ethyl]anilino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Namebenzylbenzene;ethane;methyl N-[2-[2-[2-[6-[(1S)-2-(4-methylphenyl)sulfanylcyclopropyl]morpholin-2-yl]ethyl]anilino]-2-oxoethyl]carbamate
PubChem CID144915298
Molecular FormulaC41H51N3O4S
Molecular Weight681.94 g/mol
Exact Mass681.36
IUPAC Namebenzylbenzene;ethane;methyl N-[2-[2-[2-[6-[(1S)-2-(4-methylphenyl)sulfanylcyclopropyl]morpholin-2-yl]ethyl]anilino]-2-oxoethyl]carbamate
SMILESCC.COC(=O)NCC(=O)Nc1ccccc1CCC1CNCC([C@@H]2CC2Sc2ccc(C)cc2)O1.c1ccc(Cc2ccccc2)cc1
InChIInChI=1S/C26H33N3O4S.C13H12.C2H6/c1-17-7-11-20(12-8-17)34-24-13-21(24)23-15-27-14-19(33-23)10-9-18-5-3-4-6-22(18)29-25(30)16-28-26(31)32-2;1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;1-2/h3-8,11-12,19,21,23-24,27H,9-10,13-16H2,1-2H3,(H,28,31)(H,29,30);1-10H,11H2;1-2H3/t19?,21-,23?,24?;;/m0../s1
InChIKeyRKJUGSXMGYWFAX-LFYBYXSYSA-N
XLogP8.06
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.94
LogP ≤ 58.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

methyl N-[2-[2-[2-[(2S,6S)-6-[(4-chlorophenyl)sulfonylmethyl]morpholin-2-yl]ethyl]anilino]-2-oxoethyl]carbamate
CID 139398009
methyl N-[2-[2-[2-[5-[2-[2-(benzylcarbamoylamino)phenyl]ethyl]morpholin-2-yl]ethyl]anilino]-2-oxoethyl]carbamate
CID 123604377
benzylbenzene;methyl N-[2-[2-[2-[(2R,6S)-6-[(4-cyanophenoxy)methyl]morpholin-2-yl]ethyl]-3-fluoroanilino]-2-oxoethyl]carbamate
CID 144915293
methyl N-[2-oxo-2-[2-[2-[(2R,5R)-5-(1H-pyrrolo[2,3-b]pyridin-2-yl)morpholin-2-yl]ethyl]anilino]ethyl]carbamate
CID 144871012
methyl N-[2-(2-methylanilino)-2-oxoethyl]carbamate
CID 112996068
methyl N-[(2R,3S)-1-[2-[2-[(2R)-6-[(4-chlorophenyl)sulfanylmethyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3-phenyl-3-pyridin-4-ylpropan-2-yl]carbamate
CID 163509379
N-(2-benzylphenyl)-2-(4-methylphenyl)acetamide
CID 9192456
methyl N-[(2S)-1-[2-[2-[(2R,6S)-6-[(3-cyanophenyl)sulfanylmethyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
CID 130274376
methyl N-[(2S)-1-[2-[2-[(2R,6S)-6-[(4-fluorophenoxy)methyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
CID 118362990
methyl N-[1-[2-[2-[6-[(4-bromo-2-fluorophenyl)sulfanylmethyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
CID 123825035
[2-(2-benzylanilino)-2-oxoethyl]-methyl-[(4-methylphenyl)methyl]azanium
CID 2082606
N-(2-benzylphenyl)-2-morpholin-2-ylacetamide
CID 119675738

Frequently Asked Questions

What is the IUPAC name of benzylbenzene;ethane;methyl N-[2-[2-[2-[6-[(1S)-2-(4-methylphenyl)sulfanylcyclopropyl]morpholin-2-yl]ethyl]anilino]-2-oxoethyl]carbamate?
The IUPAC name of benzylbenzene;ethane;methyl N-[2-[2-[2-[6-[(1S)-2-(4-methylphenyl)sulfanylcyclopropyl]morpholin-2-yl]ethyl]anilino]-2-oxoethyl]carbamate (CID 144915298) is benzylbenzene;ethane;methyl N-[2-[2-[2-[6-[(1S)-2-(4-methylphenyl)sulfanylcyclopropyl]morpholin-2-yl]ethyl]anilino]-2-oxoethyl]carbamate.
What is the SMILES notation for benzylbenzene;ethane;methyl N-[2-[2-[2-[6-[(1S)-2-(4-methylphenyl)sulfanylcyclopropyl]morpholin-2-yl]ethyl]anilino]-2-oxoethyl]carbamate?
The canonical SMILES for benzylbenzene;ethane;methyl N-[2-[2-[2-[6-[(1S)-2-(4-methylphenyl)sulfanylcyclopropyl]morpholin-2-yl]ethyl]anilino]-2-oxoethyl]carbamate is CC.COC(=O)NCC(=O)Nc1ccccc1CCC1CNCC([C@@H]2CC2Sc2ccc(C)cc2)O1.c1ccc(Cc2ccccc2)cc1.
What is the InChIKey of benzylbenzene;ethane;methyl N-[2-[2-[2-[6-[(1S)-2-(4-methylphenyl)sulfanylcyclopropyl]morpholin-2-yl]ethyl]anilino]-2-oxoethyl]carbamate?
The InChIKey is RKJUGSXMGYWFAX-LFYBYXSYSA-N. The full InChI is InChI=1S/C26H33N3O4S.C13H12.C2H6/c1-17-7-11-20(12-8-17)34-24-13-21(24)23-15-27-14-19(33-23)10-9-18-5-3-4-6-22(18)29-25(30)16-28-26(31)32-2;1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;1-2/h3-8,11-12,19,21,23-24,27H,9-10,13-16H2,1-2H3,(H,28,31)(H,29,30);1-10H,11H2;1-2H3/t19?,21-,23?,24?;;/m0../s1.
What are the key properties of benzylbenzene;ethane;methyl N-[2-[2-[2-[6-[(1S)-2-(4-methylphenyl)sulfanylcyclopropyl]morpholin-2-yl]ethyl]anilino]-2-oxoethyl]carbamate?
benzylbenzene;ethane;methyl N-[2-[2-[2-[6-[(1S)-2-(4-methylphenyl)sulfanylcyclopropyl]morpholin-2-yl]ethyl]anilino]-2-oxoethyl]carbamate has a molecular weight of 681.94 g/mol, XLogP of 8.06, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzylbenzene;ethane;methyl N-[2-[2-[2-[6-[(1S)-2-(4-methylphenyl)sulfanylcyclopropyl]morpholin-2-yl]ethyl]anilino]-2-oxoethyl]carbamate is sourced from PubChem (CID 144915298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).